logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC06801824

 MMsINC code: MMs01211215
Type: Neutral
Formula: C18H25ClN4O
SMILES:   Clc1cc(-n2nc(CCC)c(C(=O)NCCN(C)C)c2C)ccc1
InChI:   InChI=1/C18H25ClN4O/c1-5-7-16-17(18(24)20-10-11-22(3)4)13(2)23(21-16)15-9-6-8-14(19)12-15/h6,8-9,12H,5,7,10-11H2,1-4H3,(H,20,24)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=71.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.878 g/mol  logS: -3.66087  SlogP: 3.07799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769875  Sterimol/B1: 2.22988  Sterimol/B2: 4.14023  Sterimol/B3: 4.78363
  Sterimol/B4: 9.13253  Sterimol/L: 17.6416 
 
 Surface and Volume Properties
  Accessible surface: 644.716  Positive charged surface: 420.814  Negative charged surface: 223.901  Volume: 348.375
  Hydrophobic surface: 568.972  Hydrophilic surface: 75.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01211216
COMGENEX-ZINC06801824